LAMMPS (09 Jan 2020)
# 3d Lennard-Jones melt

variable	x index 1
variable	y index 1
variable	z index 1

variable	xx equal 20*$x
variable	xx equal 20*1
variable	yy equal 20*$y
variable	yy equal 20*1
variable	zz equal 20*$z
variable	zz equal 20*1

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
region		box block 0 20 0 ${yy} 0 ${zz}
region		box block 0 20 0 20 0 ${zz}
region		box block 0 20 0 20 0 20
create_box	1 box
Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 32000 atoms
  create_atoms CPU = 0.00173283 secs
mass		1 1.0

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

dump            1 all custom 100 lj.dump id type x y z vx vy vz

thermo          100
run		1000
Neighbor list info ...
  update every 20 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 24 24 24
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.869 | 7.869 | 7.869 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733681            0   -4.6134356   -5.0197073 
     100    0.7574531   -5.7585055            0   -4.6223613   0.20726105 
     200   0.75953175   -5.7618892            0   -4.6226272   0.20910575 
     300   0.74624286    -5.741962            0   -4.6226327   0.32016436 
     400   0.74155675   -5.7343359            0   -4.6220356    0.3777989 
     500   0.73249345   -5.7206946            0   -4.6219887   0.44253023 
     600   0.72087255   -5.7029314            0   -4.6216563   0.55730354 
     700   0.71489947    -5.693532            0   -4.6212164   0.61322381 
     800   0.70876958   -5.6840594            0   -4.6209382   0.66822293 
     900   0.70799522   -5.6828388            0   -4.6208791   0.66961272 
    1000   0.70325878   -5.6750833            0   -4.6202281    0.7112575 
Loop time of 6.3349 on 4 procs for 1000 steps with 32000 atoms

Performance: 68193.673 tau/day, 157.856 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.3538     | 4.6712     | 5.0021     |  12.8 | 73.74
Neigh   | 0.59378    | 0.65229    | 0.75202    |   8.0 | 10.30
Comm    | 0.28101    | 0.69839    | 1.0586     |  38.5 | 11.02
Output  | 0.21601    | 0.21682    | 0.21718    |   0.1 |  3.42
Modify  | 0.074002   | 0.074803   | 0.075779   |   0.2 |  1.18
Other   |            | 0.0214     |            |       |  0.34

Nlocal:    8000 ave 8049 max 7942 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Nghost:    8632.5 ave 8685 max 8591 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Neighs:    299934 ave 303105 max 295137 min
Histogram: 1 0 0 0 0 0 1 1 0 1

Total # of neighbors = 1199738
Ave neighs/atom = 37.4918
Neighbor list builds = 50
Dangerous builds not checked
Total wall time: 0:00:06
